3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid

C14H20O4S2 — CID 107760827

IUPAC3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCCC(C)CSCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O4S2/c1-3-11(2)10-19-7-8-20(17,18)13-6-4-5-12(9-13)14(15)16/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,15,16)
InChIKeySWIHHHRZMBBUPL-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.94
Rot. Bonds8

About 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid

3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid (PubChem CID 107760827) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
PubChem CID107760827
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Name3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
SMILESCCC(C)CSCCS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O4S2/c1-3-11(2)10-19-7-8-20(17,18)13-6-4-5-12(9-13)14(15)16/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,15,16)
InChIKeySWIHHHRZMBBUPL-UHFFFAOYSA-N
XLogP2.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 113373975
[3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]phenyl]methanamine
CID 107752285
3-butylsulfonylbenzoic acid
CID 43140519
3-heptylsulfonylbenzoic acid
CID 43322983
2-(2-methylpropylsulfanyl)ethylsulfonylbenzene
CID 13394546
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
3-[2-(2-methyloxolan-3-yl)sulfanylethylsulfonyl]benzoic acid
CID 107760732
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
CID 87378552
CID 87378552

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid?
The IUPAC name of 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid (CID 107760827) is 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid is CCC(C)CSCCS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid?
The InChIKey is SWIHHHRZMBBUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-3-11(2)10-19-7-8-20(17,18)13-6-4-5-12(9-13)14(15)16/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid?
3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid has a molecular weight of 316.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 107760827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).